propan-2-yl 2,2-dimethyl-3-trityloxypropanoate

C27H30O3 — CID 135147480

IUPACpropan-2-yl 2,2-dimethyl-3-trityloxypropanoate
SMILESCC(C)OC(=O)C(C)(C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O3/c1-21(2)30-25(28)26(3,4)20-29-27(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21H,20H2,1-4H3
InChIKeyJGYJGBWCZWRWMI-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.97
Rot. Bonds8

About propan-2-yl 2,2-dimethyl-3-trityloxypropanoate

propan-2-yl 2,2-dimethyl-3-trityloxypropanoate (PubChem CID 135147480) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is propan-2-yl 2,2-dimethyl-3-trityloxypropanoate.

Molecular Properties

Compound Namepropan-2-yl 2,2-dimethyl-3-trityloxypropanoate
PubChem CID135147480
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Namepropan-2-yl 2,2-dimethyl-3-trityloxypropanoate
SMILESCC(C)OC(=O)C(C)(C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O3/c1-21(2)30-25(28)26(3,4)20-29-27(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21H,20H2,1-4H3
InChIKeyJGYJGBWCZWRWMI-UHFFFAOYSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(hydroxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849930
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
methyl (2R)-2-(methoxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849278
diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate
CID 70622755
propan-2-yl 2-hydroxy-2,3-diphenylpropanoate
CID 68875154
(2-oxo-2-propan-2-yloxyethyl) 2-hydroxy-2-phenylpropanoate
CID 54462565
propan-2-yl 3-(4-fluorophenoxy)-2,2-dimethylpropanoate
CID 146593720
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
[diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol
CID 143157541
1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate
CID 140999222
3-hydroxy-4-methyl-5-trityloxypentan-2-one
CID 13129941
N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate
CID 87169901

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2-dimethyl-3-trityloxypropanoate?
The IUPAC name of propan-2-yl 2,2-dimethyl-3-trityloxypropanoate (CID 135147480) is propan-2-yl 2,2-dimethyl-3-trityloxypropanoate.
What is the SMILES notation for propan-2-yl 2,2-dimethyl-3-trityloxypropanoate?
The canonical SMILES for propan-2-yl 2,2-dimethyl-3-trityloxypropanoate is CC(C)OC(=O)C(C)(C)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl 2,2-dimethyl-3-trityloxypropanoate?
The InChIKey is JGYJGBWCZWRWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-21(2)30-25(28)26(3,4)20-29-27(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21H,20H2,1-4H3.
What are the key properties of propan-2-yl 2,2-dimethyl-3-trityloxypropanoate?
propan-2-yl 2,2-dimethyl-3-trityloxypropanoate has a molecular weight of 402.53 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-dimethyl-3-trityloxypropanoate is sourced from PubChem (CID 135147480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).